ChemSpider 2D Image | Di-tert-butyl (4-aminophenyl)imidodicarbonate | C16H24N2O4

Di-tert-butyl (4-aminophenyl)imidodicarbonate

  • Molecular FormulaC16H24N2O4
  • Average mass308.373 Da
  • Monoisotopic mass308.173615 Da
  • ChemSpider ID16498254

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-Aminophényl)imidodicarbonate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) (4-aminophenyl)imidodicarbonate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-(4-aminophenyl)imidodicarbonat [German] [ACD/IUPAC Name]
Di-tert-butyl (4-aminophenyl)imidodicarbonate
883554-90-3 [RN]
Di-tert-butyl (4-aminophenyl)-2-imidodicarbonate
MFCD06796410 [MDL number]
n,n-di-boc-4-aminoaniline
N,N-Di-Boc-benzene-1,4-diamine
N,N-Di-tert-butoxycarbonyl-benzene-1,4-diamine
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 412.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.1±29.3 °C
Index of Refraction: 1.548
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 104.79
ACD/KOC (pH 5.5): 960.09
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.45
ACD/KOC (pH 7.4): 1002.78
Polar Surface Area: 82 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 268.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-006  (Modified Grain method)
    Subcooled liquid VP: 4.71E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.75
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66797 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0009
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9585  (months      )
   Biowin4 (Primary Survey Model) :   2.9876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1924
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9693
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00628 Pa (4.71E-005 mm Hg)
  Log Koa (Koawin est  ): 9.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000478 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0368 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3155 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1134
      Log Koc:  3.055 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.346E-020  L/mol-sec
  Kb Half-Life at pH 8: 4.108E+017  years  
  Kb Half-Life at pH 7: 4.108E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.839 (BCF = 69.05)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+005  hours   (5975 days)
    Half-Life from Model Lake : 1.564E+006  hours   (6.519E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0278          4.48         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.562           1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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